10,10-dimethyl-10a-[(E)-2-[4-(prop-2-en-1-yloxy)phenyl]ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 202243
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1ccc(cc1)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C24H26N2O2/c1-4-17-28-19-11-9-18(10-12-19)13-15-24-23(2,3)20-7-5-6-8-21(20)26(24)16-14-22(27)25-24/h4-13,15H,1,14,16-17H2,2-3H3,(H,25,27)/b15-13+
• InChIKey: BMCZDYVAHVNULV-FYWRMAATSA-N

名称和登记号

名称

• IUPAC标准名: 10,10-dimethyl-10a-[(E)-2-[4-(prop-2-en-1-yloxy)phenyl]ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: 10,10-dimethyl-10a-[(E)-2-[4-(prop-2-en-1-yloxy)phenyl]ethenyl]-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164258153
• PubChem CID: 5920462

理论计算性质

• Acid pKa: 11.056831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2925076
• LogD (pH = 7.4): 5.292424
• Log P: 5.2925086
• 摩尔折射率: 113.6021 cm^3
• 极化性: 43.192406 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds